(1R,3S)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID: 101418259
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3S)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHBCVTVKNXFICH-JGVFFNPUSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.661 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.412 |
| Compound Name | (1R,3S)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2165584782608696 |
| Inchi | InChI=1S/C17H18O6/c1-7-5-9-12(8(2)23-7)17(20)13-10(21-3)6-11(22-4)16(19)14(13)15(9)18/h6-8,19H,5H2,1-4H3/t7-,8+/m0/s1 |
| Smiles | C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C(=C(C=C3OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Botryococcus Braunii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients